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Sm2Tm4Sc5

Alexandria ALEX

Alex-ID: agm005678016 · Space group: P2/m (#10)

Basic Information

Formula
Sm2Tm4Sc5
Alex-ID
agm005678016
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
316.24
ų
Cell a
3.4402
Å
Cell b
8.5220
Å
Cell c
11.4506
Å
α angle
109.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm4Sc5
Sm
2.00 · 18.2%
Tm
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-57.5255
eV
Raw total energy
-57.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.3724
Total magnetisation
0.7202
μB

Additional Information

Prototype ID

A2B4C5_709_spg10

Decomposition

SmTm2 Sc

Computed at

2023-06-22 14:08:11.514582

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678016).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005678016
data_agm005678016
_cell_length_a     3.44023
_cell_length_b     8.52195
_cell_length_c     11.45059
_cell_angle_alpha  109.60660
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.23836
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.87001 0.59501 1.00000
  Sm2 Sm 0.00000 0.12999 0.40499 1.00000
  Tm1 Tm 0.50000 0.25261 0.72858 1.00000
  Tm2 Tm 0.50000 0.73804 0.84934 1.00000
  Tm3 Tm 0.50000 0.74739 0.27142 1.00000
  Tm4 Tm 0.50000 0.26196 0.15066 1.00000
  Sc1 Sc 0.00000 0.50435 0.37316 1.00000
  Sc2 Sc 0.00000 0.91248 0.10128 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.08752 0.89872 1.00000
  Sc5 Sc 0.00000 0.49565 0.62684 1.00000
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